(2E)-3-(4-bromo-2-fluorophenyl)prop-2-enoic acid

• ChemBase ID: 6906
• Molecular Formular: C9H6BrFO2
• Molecular Mass: 245.0451432
• Monoisotopic Mass: 243.95351965
• SMILES: c1c(/C=C/C(=O)O)c(cc(c1)Br)F
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1F)Br
• InChI: InChI=1S/C9H6BrFO2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
• InChIKey: SVJGKQYKYNDYMU-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-bromo-2-fluorophenyl)prop-2-enoic acid; 3-(4-bromo-2-fluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-bromo-2-fluorophenyl)prop-2-enoic acid; 3-(4-bromo-2-fluorophenyl)prop-2-enoic acid
• Synonyms: 4-Bromo-2-fluorocinnamic acid; 4-Bromo-2-fluorocinnamic acid; trans-4-Bromo-2-fluorocinnamic acid; 4-Bromo-2-fluorocinnamic acid 98%; 4-溴-2-氟肉桂酸

Database IDs

• CAS Number: 149947-19-3; 575469-65-7
• MDL Number: MFCD00143267
• PubChem SID: 24870263; 160970213
• PubChem CID: 688314

CALCULATED PROPERTIES

• Acid pKa: 2.9938235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5793387
• LogD (pH = 7.4): -0.42777967
• Log P: 3.047541
• Molar Refractivity: 50.8991 cm^3
• Polarizability: 18.88856 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-217°C; 216-221°C; 216-222 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: BrC6H3(F)CH=CHCO2H

DETAILS

Sigma Aldrich - 465275

Packaging
5 g in glass bottle